(6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

C19H13N3OS — CID 921151

IUPAC(6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccccc2)\C(=O)N=C2SC=C(c3ccccc3)N2\1
InChIInChI=1S/C19H13N3OS/c20-17-15(11-13-7-3-1-4-8-13)18(23)21-19-22(17)16(12-24-19)14-9-5-2-6-10-14/h1-12,20H/b15-11-,20-17+
InChIKeyKOAGZKIYOPDLTC-CRXBRMBISA-N
MW331.40 g/mol
LogP3.99
Rot. Bonds2

About (6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

(6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 921151) has the molecular formula C19H13N3OS and a molecular weight of 331.40 g/mol. Its IUPAC name is (6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
PubChem CID921151
Molecular FormulaC19H13N3OS
Molecular Weight331.40 g/mol
Exact Mass331.08
IUPAC Name(6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccccc2)\C(=O)N=C2SC=C(c3ccccc3)N2\1
InChIInChI=1S/C19H13N3OS/c20-17-15(11-13-7-3-1-4-8-13)18(23)21-19-22(17)16(12-24-19)14-9-5-2-6-10-14/h1-12,20H/b15-11-,20-17+
InChIKeyKOAGZKIYOPDLTC-CRXBRMBISA-N
XLogP3.99
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 921151) is (6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccccc2)\C(=O)N=C2SC=C(c3ccccc3)N2\1.
What is the InChIKey of (6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is KOAGZKIYOPDLTC-CRXBRMBISA-N. The full InChI is InChI=1S/C19H13N3OS/c20-17-15(11-13-7-3-1-4-8-13)18(23)21-19-22(17)16(12-24-19)14-9-5-2-6-10-14/h1-12,20H/b15-11-,20-17+.
What are the key properties of (6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
(6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 331.40 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 921151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).